REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1qbv_1_E DATA FIRST_RESID 55 DATA SEQUENCE DFEEIPEEXL Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 55 D HA 0.000 nan 4.640 nan 0.000 0.175 55 D C 0.000 176.225 176.300 -0.125 0.000 2.045 55 D CA 0.000 53.977 54.000 -0.039 0.000 0.868 55 D CB 0.000 40.782 40.800 -0.029 0.000 0.688 56 F N 2.838 122.788 119.950 -0.000 0.000 2.504 56 F HA 0.249 4.776 4.527 -0.000 0.000 0.369 56 F C 1.002 176.802 175.800 -0.000 0.000 1.082 56 F CA 0.036 58.036 58.000 -0.000 0.000 1.216 56 F CB 0.749 39.749 39.000 -0.000 0.000 1.108 56 F HN -0.104 nan 8.300 nan 0.000 0.554 57 E N 4.548 124.793 120.200 0.074 0.000 2.384 57 E HA 0.008 4.355 4.350 -0.005 0.000 0.266 57 E C -0.246 176.413 176.600 0.098 0.000 1.012 57 E CA -0.897 55.541 56.400 0.062 0.000 0.901 57 E CB 0.578 30.291 29.700 0.022 0.000 0.967 57 E HN 0.543 nan 8.360 nan 0.000 0.435 58 E N 5.383 125.624 120.200 0.068 0.000 2.415 58 E HA 0.028 4.375 4.350 -0.005 0.000 0.263 58 E C 0.366 176.995 176.600 0.049 0.000 0.995 58 E CA -0.109 56.326 56.400 0.058 0.000 0.915 58 E CB 0.365 30.088 29.700 0.038 0.000 0.951 58 E HN 0.498 nan 8.360 nan 0.000 0.449 59 I N -1.020 119.578 120.570 0.046 0.000 2.797 59 I HA 0.457 4.624 4.170 -0.005 0.000 0.310 59 I C -2.133 173.998 176.117 0.023 0.000 0.990 59 I CA -2.857 58.465 61.300 0.036 0.000 1.228 59 I CB 0.322 38.343 38.000 0.035 0.000 1.406 59 I HN 0.174 nan 8.210 nan 0.000 0.534 60 P HA 0.034 nan 4.420 nan 0.000 0.264 60 P C 0.325 177.631 177.300 0.010 0.000 1.193 60 P CA -0.006 63.101 63.100 0.013 0.000 0.763 60 P CB 0.497 32.204 31.700 0.011 0.000 0.810 61 E N 2.468 122.673 120.200 0.008 0.000 2.333 61 E HA -0.132 4.215 4.350 -0.005 0.000 0.198 61 E C 0.285 176.887 176.600 0.004 0.000 1.007 61 E CA 0.503 56.907 56.400 0.006 0.000 0.845 61 E CB 0.200 29.903 29.700 0.005 0.000 0.766 61 E HN 0.656 nan 8.360 nan 0.000 0.507 65 Q N 0.000 119.798 119.800 -0.003 0.000 0.000 65 Q HA 0.000 4.337 4.340 -0.005 0.000 0.000 65 Q CA 0.000 55.801 55.803 -0.003 0.000 0.000 65 Q CB 0.000 28.737 28.738 -0.002 0.000 0.000 65 Q HN 0.000 nan 8.270 nan 0.000 0.000